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BioLiP Library

PDB CCD ID: 4AR
Number of entries in BioLiP: 0
Chemical formula: C16 H25 N4 O3
InChI: InChI=1S/C16H24N4O3/c1-10-5-3-6-11(2)14(10)15(22)23-9-13(21)12(17)7-4-8-20-16(18)19/h3,5-6,12H,4,7-9,17H2,1-2H3,(H4,18,19,20)/p+1/t12-/m0/s1
InChIKey: KMOPGYJBSQTHQA-LBPRGKRZSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cccc(c1C(=O)OCC(=O)C(CCCNC(=[NH2+])N)N)C
ACDLabs 12.01O=C(OCC(=O)C(N)CCCNC(=[NH2+])\N)c1c(cccc1C)C
CACTVS 3.370Cc1cccc(C)c1C(=O)OCC(=O)[CH](N)CCCNC(N)=[NH2+]
CACTVS 3.370Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(N)=[NH2+]
OpenEye OEToolkits 1.7.6Cc1cccc(c1C(=O)OCC(=O)[C@H](CCCNC(=[NH2+])N)N)C
Name:amino({(4S)-4-amino-6-[(2,6-dimethylbenzoyl)oxy]-5-oxohexyl}amino)methaniminium
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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